3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one

C8H12N4O3S — CID 63607963

IUPAC3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C8H12N4O3S/c1-6-8(13)9-2-3-12(6)16(14,15)7-4-10-11-5-7/h4-6H,2-3H2,1H3,(H,9,13)(H,10,11)
InChIKeyVGFVXJDRTHEHDC-UHFFFAOYSA-N
MW244.28 g/mol
LogP-1.08
Rot. Bonds2

About 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one

3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one (PubChem CID 63607963) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one
PubChem CID63607963
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C8H12N4O3S/c1-6-8(13)9-2-3-12(6)16(14,15)7-4-10-11-5-7/h4-6H,2-3H2,1H3,(H,9,13)(H,10,11)
InChIKeyVGFVXJDRTHEHDC-UHFFFAOYSA-N
XLogP-1.08
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one?
The IUPAC name of 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one (CID 63607963) is 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one.
What is the SMILES notation for 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one?
The canonical SMILES for 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one is CC1C(=O)NCCN1S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one?
The InChIKey is VGFVXJDRTHEHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-6-8(13)9-2-3-12(6)16(14,15)7-4-10-11-5-7/h4-6H,2-3H2,1H3,(H,9,13)(H,10,11).
What are the key properties of 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one?
3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one has a molecular weight of 244.28 g/mol, XLogP of -1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one is sourced from PubChem (CID 63607963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).